CID 3010383

7h-pyrrolo[2,3-d]pyrimidine, 5-bromo-7-beta-d-ribofuranosyl-

Structural Information

Molecular Formula
C11H12BrN3O4
SMILES
C1=C2C(=CN(C2=NC=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br
InChI
InChI=1S/C11H12BrN3O4/c12-6-2-15(10-5(6)1-13-4-14-10)11-9(18)8(17)7(3-16)19-11/h1-2,4,7-9,11,16-18H,3H2/t7-,8-,9-,11-/m1/s1
InChIKey
DNONLFUBJIBWQZ-TURQNECASA-N
Compound name
(2R,3R,4S,5R)-2-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.00113 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.00841 164.2
[M+Na]+ 351.99035 177.4
[M-H]- 327.99385 169.0
[M+NH4]+ 347.03495 179.9
[M+K]+ 367.96429 166.9
[M+H-H2O]+ 311.99839 163.9
[M+HCOO]- 373.99933 178.9
[M+CH3COO]- 388.01498 177.2
[M+Na-2H]- 349.97580 167.0
[M]+ 329.00058 184.0
[M]- 329.00168 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.